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c08ea49bdabc9ae5a50fbf985878f98934da4808
rdkit/Code/GraphMol/Fingerprints/MACCS.cpp
Paolo Tosco c08ea49bda - enable building DLLs on Windows (#1861) 
* - enable building DLLs on Windows

* - export.h and test.h are now auto-generated by CMake
2018-05-16 08:42:41 +02:00

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// $Id$
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
// Contribution from Roger Sayle
#include <vector>
#include "MACCS.h"
#include <DataStructs/ExplicitBitVect.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/Substruct/SubstructMatch.h>
#include <GraphMol/MolOps.h>
#include <RDGeneral/BoostStartInclude.h>
#include <boost/flyweight.hpp>
#include <boost/flyweight/no_tracking.hpp>
#include <RDGeneral/BoostEndInclude.h>
namespace {
struct Patterns {
RDKit::ROMol *bit_8;
RDKit::ROMol *bit_11;
RDKit::ROMol *bit_13;
RDKit::ROMol *bit_14;
RDKit::ROMol *bit_15;
RDKit::ROMol *bit_16;
RDKit::ROMol *bit_17;
RDKit::ROMol *bit_19;
RDKit::ROMol *bit_20;
RDKit::ROMol *bit_21;
RDKit::ROMol *bit_22;
RDKit::ROMol *bit_23;
RDKit::ROMol *bit_24;
RDKit::ROMol *bit_25;
RDKit::ROMol *bit_26;
RDKit::ROMol *bit_28;
RDKit::ROMol *bit_30;
RDKit::ROMol *bit_31;
RDKit::ROMol *bit_32;
RDKit::ROMol *bit_33;
RDKit::ROMol *bit_34;
RDKit::ROMol *bit_36;
RDKit::ROMol *bit_37;
RDKit::ROMol *bit_38;
RDKit::ROMol *bit_39;
RDKit::ROMol *bit_40;
RDKit::ROMol *bit_41;
RDKit::ROMol *bit_43;
RDKit::ROMol *bit_44;
RDKit::ROMol *bit_45;
RDKit::ROMol *bit_47;
RDKit::ROMol *bit_48;
RDKit::ROMol *bit_49;
RDKit::ROMol *bit_50;
RDKit::ROMol *bit_51;
RDKit::ROMol *bit_52;
RDKit::ROMol *bit_53;
RDKit::ROMol *bit_54;
RDKit::ROMol *bit_55;
RDKit::ROMol *bit_56;
RDKit::ROMol *bit_57;
RDKit::ROMol *bit_58;
RDKit::ROMol *bit_59;
RDKit::ROMol *bit_60;
RDKit::ROMol *bit_61;
RDKit::ROMol *bit_62;
RDKit::ROMol *bit_63;
RDKit::ROMol *bit_64;
RDKit::ROMol *bit_65;
RDKit::ROMol *bit_66;
RDKit::ROMol *bit_67;
RDKit::ROMol *bit_68;
RDKit::ROMol *bit_69;
RDKit::ROMol *bit_70;
RDKit::ROMol *bit_71;
RDKit::ROMol *bit_72;
RDKit::ROMol *bit_73;
RDKit::ROMol *bit_74;
RDKit::ROMol *bit_75;
RDKit::ROMol *bit_76;
RDKit::ROMol *bit_77;
RDKit::ROMol *bit_78;
RDKit::ROMol *bit_79;
RDKit::ROMol *bit_80;
RDKit::ROMol *bit_81;
RDKit::ROMol *bit_82;
RDKit::ROMol *bit_83;
RDKit::ROMol *bit_84;
RDKit::ROMol *bit_85;
RDKit::ROMol *bit_86;
RDKit::ROMol *bit_87;
RDKit::ROMol *bit_89;
RDKit::ROMol *bit_90;
RDKit::ROMol *bit_91;
RDKit::ROMol *bit_92;
RDKit::ROMol *bit_93;
RDKit::ROMol *bit_94;
RDKit::ROMol *bit_95;
RDKit::ROMol *bit_96;
RDKit::ROMol *bit_97;
RDKit::ROMol *bit_98;
RDKit::ROMol *bit_99;
RDKit::ROMol *bit_100;
RDKit::ROMol *bit_101;
RDKit::ROMol *bit_102;
RDKit::ROMol *bit_104;
RDKit::ROMol *bit_105;
RDKit::ROMol *bit_106;
RDKit::ROMol *bit_107;
RDKit::ROMol *bit_108;
RDKit::ROMol *bit_109;
RDKit::ROMol *bit_110;
RDKit::ROMol *bit_111;
RDKit::ROMol *bit_112;
RDKit::ROMol *bit_113;
RDKit::ROMol *bit_114;
RDKit::ROMol *bit_115;
RDKit::ROMol *bit_116;
RDKit::ROMol *bit_117;
RDKit::ROMol *bit_118;
RDKit::ROMol *bit_119;
RDKit::ROMol *bit_120;
RDKit::ROMol *bit_121;
RDKit::ROMol *bit_122;
RDKit::ROMol *bit_123;
RDKit::ROMol *bit_124;
RDKit::ROMol *bit_126;
RDKit::ROMol *bit_127;
RDKit::ROMol *bit_128;
RDKit::ROMol *bit_129;
RDKit::ROMol *bit_131;
RDKit::ROMol *bit_132;
RDKit::ROMol *bit_133;
RDKit::ROMol *bit_135;
RDKit::ROMol *bit_136;
RDKit::ROMol *bit_137;
RDKit::ROMol *bit_138;
RDKit::ROMol *bit_139;
RDKit::ROMol *bit_140;
RDKit::ROMol *bit_141;
RDKit::ROMol *bit_142;
RDKit::ROMol *bit_144;
RDKit::ROMol *bit_145;
RDKit::ROMol *bit_147;
RDKit::ROMol *bit_148;
RDKit::ROMol *bit_149;
RDKit::ROMol *bit_150;
RDKit::ROMol *bit_151;
RDKit::ROMol *bit_152;
RDKit::ROMol *bit_154;
RDKit::ROMol *bit_155;
RDKit::ROMol *bit_156;
RDKit::ROMol *bit_157;
RDKit::ROMol *bit_158;
RDKit::ROMol *bit_162;
RDKit::ROMol *bit_165;
Patterns()
: bit_8(RDKit::SmartsToMol("[!#6!#1]1~*~*~*~1")),
bit_11(RDKit::SmartsToMol("*1~*~*~*~1")),
bit_13(RDKit::SmartsToMol("[#8]~[#7](~[#6])~[#6]")),
bit_14(RDKit::SmartsToMol("[#16]-[#16]")),
bit_15(RDKit::SmartsToMol("[#8]~[#6](~[#8])~[#8]")),
bit_16(RDKit::SmartsToMol("[!#6!#1]1~*~*~1")),
bit_17(RDKit::SmartsToMol("[#6]#[#6]")),
bit_19(RDKit::SmartsToMol("*1~*~*~*~*~*~*~1")),
bit_20(RDKit::SmartsToMol("[#14]")),
bit_21(RDKit::SmartsToMol("[#6]=[#6](~[!#6!#1])~[!#6!#1]")),
bit_22(RDKit::SmartsToMol("*1~*~*~1")),
bit_23(RDKit::SmartsToMol("[#7]~[#6](~[#8])~[#8]")),
bit_24(RDKit::SmartsToMol("[#7]-[#8]")),
bit_25(RDKit::SmartsToMol("[#7]~[#6](~[#7])~[#7]")),
bit_26(RDKit::SmartsToMol("[#6]=@[#6](@*)@*")),
bit_28(RDKit::SmartsToMol("[!#6!#1]~[CH2]~[!#6!#1]")),
bit_30(RDKit::SmartsToMol("[#6]~[!#6!#1](~[#6])(~[#6])~*")),
bit_31(RDKit::SmartsToMol("[!#6!#1]~[F,Cl,Br,I]")),
bit_32(RDKit::SmartsToMol("[#6]~[#16]~[#7]")),
bit_33(RDKit::SmartsToMol("[#7]~[#16]")),
bit_34(RDKit::SmartsToMol("[CH2]=*")),
bit_36(RDKit::SmartsToMol("[#16R]")),
bit_37(RDKit::SmartsToMol("[#7]~[#6](~[#8])~[#7]")),
bit_38(RDKit::SmartsToMol("[#7]~[#6](~[#6])~[#7]")),
bit_39(RDKit::SmartsToMol("[#8]~[#16](~[#8])~[#8]")),
bit_40(RDKit::SmartsToMol("[#16]-[#8]")),
bit_41(RDKit::SmartsToMol("[#6]#[#7]")),
bit_43(RDKit::SmartsToMol("[!#6!#1!H0]~*~[!#6!#1!H0]")),
bit_44(RDKit::SmartsToMol(
"[!#1;!#6;!#7;!#8;!#9;!#14;!#15;!#16;!#17;!#35;!#53]")),
bit_45(RDKit::SmartsToMol("[#6]=[#6]~[#7]")),
bit_47(RDKit::SmartsToMol("[#16]~*~[#7]")),
bit_48(RDKit::SmartsToMol("[#8]~[!#6!#1](~[#8])~[#8]")),
bit_49(RDKit::SmartsToMol("[!+0]")),
bit_50(RDKit::SmartsToMol("[#6]=[#6](~[#6])~[#6]")),
bit_51(RDKit::SmartsToMol("[#6]~[#16]~[#8]")),
bit_52(RDKit::SmartsToMol("[#7]~[#7]")),
bit_53(RDKit::SmartsToMol("[!#6!#1!H0]~*~*~*~[!#6!#1!H0]")),
bit_54(RDKit::SmartsToMol("[!#6!#1!H0]~*~*~[!#6!#1!H0]")),
bit_55(RDKit::SmartsToMol("[#8]~[#16]~[#8]")),
bit_56(RDKit::SmartsToMol("[#8]~[#7](~[#8])~[#6]")),
bit_57(RDKit::SmartsToMol("[#8R]")),
bit_58(RDKit::SmartsToMol("[!#6!#1]~[#16]~[!#6!#1]")),
bit_59(RDKit::SmartsToMol("[#16]!:*:*")),
bit_60(RDKit::SmartsToMol("[#16]=[#8]")),
bit_61(RDKit::SmartsToMol("*~[#16](~*)~*")),
bit_62(RDKit::SmartsToMol("*@*!@*@*")),
bit_63(RDKit::SmartsToMol("[#7]=[#8]")),
bit_64(RDKit::SmartsToMol("*@*!@[#16]")),
bit_65(RDKit::SmartsToMol("c:n")),
bit_66(RDKit::SmartsToMol("[#6]~[#6](~[#6])(~[#6])~*")),
bit_67(RDKit::SmartsToMol("[!#6!#1]~[#16]")),
bit_68(RDKit::SmartsToMol("[!#6!#1!H0]~[!#6!#1!H0]")),
bit_69(RDKit::SmartsToMol("[!#6!#1]~[!#6!#1!H0]")),
bit_70(RDKit::SmartsToMol("[!#6!#1]~[#7]~[!#6!#1]")),
bit_71(RDKit::SmartsToMol("[#7]~[#8]")),
bit_72(RDKit::SmartsToMol("[#8]~*~*~[#8]")),
bit_73(RDKit::SmartsToMol("[#16]=*")),
bit_74(RDKit::SmartsToMol("[CH3]~*~[CH3]")),
bit_75(RDKit::SmartsToMol("*!@[#7]@*")),
bit_76(RDKit::SmartsToMol("[#6]=[#6](~*)~*")),
bit_77(RDKit::SmartsToMol("[#7]~*~[#7]")),
bit_78(RDKit::SmartsToMol("[#6]=[#7]")),
bit_79(RDKit::SmartsToMol("[#7]~*~*~[#7]")),
bit_80(RDKit::SmartsToMol("[#7]~*~*~*~[#7]")),
bit_81(RDKit::SmartsToMol("[#16]~*(~*)~*")),
bit_82(RDKit::SmartsToMol("*~[CH2]~[!#6!#1!H0]")),
bit_83(RDKit::SmartsToMol("[!#6!#1]1~*~*~*~*~1")),
bit_84(RDKit::SmartsToMol("[NH2]")),
bit_85(RDKit::SmartsToMol("[#6]~[#7](~[#6])~[#6]")),
bit_86(RDKit::SmartsToMol("[C;H2,H3][!#6!#1][C;H2,H3]")),
bit_87(RDKit::SmartsToMol("[F,Cl,Br,I]!@*@*")),
bit_89(RDKit::SmartsToMol("[#8]~*~*~*~[#8]")),
bit_90(RDKit::SmartsToMol(
"[$([!#6!#1!H0]~*~*~[CH2]~*),$([!#6!#1!H0R]1@[R]@[R]@[CH2R]1),$([!#"
"6!#1!H0]~[R]1@[R]@[CH2R]1)]")),
bit_91(RDKit::SmartsToMol(
"[$([!#6!#1!H0]~*~*~*~[CH2]~*),$([!#6!#1!H0R]1@[R]@[R]@[R]@[CH2R]1)"
",$([!#6!#1!H0]~[R]1@[R]@[R]@[CH2R]1),$([!#6!#1!H0]~*~[R]1@[R]@["
"CH2R]1)]")),
bit_92(RDKit::SmartsToMol("[#8]~[#6](~[#7])~[#6]")),
bit_93(RDKit::SmartsToMol("[!#6!#1]~[CH3]")),
bit_94(RDKit::SmartsToMol("[!#6!#1]~[#7]")),
bit_95(RDKit::SmartsToMol("[#7]~*~*~[#8]")),
bit_96(RDKit::SmartsToMol("*1~*~*~*~*~1")),
bit_97(RDKit::SmartsToMol("[#7]~*~*~*~[#8]")),
bit_98(RDKit::SmartsToMol("[!#6!#1]1~*~*~*~*~*~1")),
bit_99(RDKit::SmartsToMol("[#6]=[#6]")),
bit_100(RDKit::SmartsToMol("*~[CH2]~[#7]")),
bit_101(RDKit::SmartsToMol(
"[$([R]1@[R]@[R]@[R]@[R]@[R]@[R]@[R]@1),$([R]1@[R]@[R]@[R]@[R]@[R]@"
"[R]@[R]@[R]@1),$([R]1@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@1),$([R]"
"1@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@1),$([R]1@[R]@[R]@[R]@["
"R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@1),$([R]1@[R]@[R]@[R]@[R]@[R]@[R]@["
"R]@[R]@[R]@[R]@[R]@[R]@1),$([R]1@[R]@[R]@[R]@[R]@[R]@[R]@[R]@[R]@["
"R]@[R]@[R]@[R]@[R]@1)]")),
bit_102(RDKit::SmartsToMol("[!#6!#1]~[#8]")),
bit_104(RDKit::SmartsToMol("[!#6!#1!H0]~*~[CH2]~*")),
bit_105(RDKit::SmartsToMol("*@*(@*)@*")),
bit_106(RDKit::SmartsToMol("[!#6!#1]~*(~[!#6!#1])~[!#6!#1]")),
bit_107(RDKit::SmartsToMol("[F,Cl,Br,I]~*(~*)~*")),
bit_108(RDKit::SmartsToMol("[CH3]~*~*~*~[CH2]~*")),
bit_109(RDKit::SmartsToMol("*~[CH2]~[#8]")),
bit_110(RDKit::SmartsToMol("[#7]~[#6]~[#8]")),
bit_111(RDKit::SmartsToMol("[#7]~*~[CH2]~*")),
bit_112(RDKit::SmartsToMol("*~*(~*)(~*)~*")),
bit_113(RDKit::SmartsToMol("[#8]!:*:*")),
bit_114(RDKit::SmartsToMol("[CH3]~[CH2]~*")),
bit_115(RDKit::SmartsToMol("[CH3]~*~[CH2]~*")),
bit_116(
RDKit::SmartsToMol("[$([CH3]~*~*~[CH2]~*),$([CH3]~*1~*~[CH2]1)]")),
bit_117(RDKit::SmartsToMol("[#7]~*~[#8]")),
bit_118(RDKit::SmartsToMol("[$(*~[CH2]~[CH2]~*),$(*1~[CH2]~[CH2]1)]")),
bit_119(RDKit::SmartsToMol("[#7]=*")),
bit_120(RDKit::SmartsToMol("[!#6R]")),
bit_121(RDKit::SmartsToMol("[#7R]")),
bit_122(RDKit::SmartsToMol("*~[#7](~*)~*")),
bit_123(RDKit::SmartsToMol("[#8]~[#6]~[#8]")),
bit_124(RDKit::SmartsToMol("[!#6!#1]~[!#6!#1]")),
bit_126(RDKit::SmartsToMol("*!@[#8]!@*")),
bit_127(RDKit::SmartsToMol("*@*!@[#8]")),
bit_128(RDKit::SmartsToMol(
"[$(*~[CH2]~*~*~*~[CH2]~*),$([R]1@[CH2R]@[R]@[R]@[R]@[CH2R]1),$(*~["
"CH2]~[R]1@[R]@[R]@[CH2R]1),$(*~[CH2]~*~[R]1@[R]@[CH2R]1)]")),
bit_129(RDKit::SmartsToMol(
"[$(*~[CH2]~*~*~[CH2]~*),$([R]1@[CH2]@[R]@[R]@[CH2R]1),$(*~[CH2]~["
"R]1@[R]@[CH2R]1)]")),
bit_131(RDKit::SmartsToMol("[!#6!#1!H0]")),
bit_132(RDKit::SmartsToMol("[#8]~*~[CH2]~*")),
bit_133(RDKit::SmartsToMol("*@*!@[#7]")),
bit_135(RDKit::SmartsToMol("[#7]!:*:*")),
bit_136(RDKit::SmartsToMol("[#8]=*")),
bit_137(RDKit::SmartsToMol("[!C!cR]")),
bit_138(RDKit::SmartsToMol("[!#6!#1]~[CH2]~*")),
bit_139(RDKit::SmartsToMol("[O!H0]")),
bit_140(RDKit::SmartsToMol("[#8]")),
bit_141(RDKit::SmartsToMol("[CH3]")),
bit_142(RDKit::SmartsToMol("[#7]")),
bit_144(RDKit::SmartsToMol("*!:*:*!:*")),
bit_145(RDKit::SmartsToMol("*1~*~*~*~*~*~1")),
bit_147(
RDKit::SmartsToMol("[$(*~[CH2]~[CH2]~*),$([R]1@[CH2R]@[CH2R]1)]")),
bit_148(RDKit::SmartsToMol("*~[!#6!#1](~*)~*")),
bit_149(RDKit::SmartsToMol("[C;H3,H4]")),
bit_150(RDKit::SmartsToMol("*!@*@*!@*")),
bit_151(RDKit::SmartsToMol("[#7!H0]")),
bit_152(RDKit::SmartsToMol("[#8]~[#6](~[#6])~[#6]")),
bit_154(RDKit::SmartsToMol("[#6]=[#8]")),
bit_155(RDKit::SmartsToMol("*!@[CH2]!@*")),
bit_156(RDKit::SmartsToMol("[#7]~*(~*)~*")),
bit_157(RDKit::SmartsToMol("[#6]-[#8]")),
bit_158(RDKit::SmartsToMol("[#6]-[#7]")),
bit_162(RDKit::SmartsToMol("a")),
bit_165(RDKit::SmartsToMol("[R]")) {}
};
boost::flyweight<std::vector<Patterns *>, boost::flyweights::no_tracking> gpats;
void GenerateFP(const RDKit::ROMol &mol, ExplicitBitVect &fp) {
if (gpats.get().size() == 0) {
std::vector<Patterns *> ps;
ps.push_back(new Patterns());
gpats = ps;
}
const Patterns &pats = *(gpats.get().front());
PRECONDITION(fp.size() == 167, "bad fingerprint");
fp.clearBits();
if (!mol.getNumAtoms()) return;
std::vector<RDKit::MatchVectType> matches;
RDKit::RWMol::ConstAtomIterator atom;
RDKit::MatchVectType match;
unsigned int count;
for (atom = mol.beginAtoms(); atom != mol.endAtoms(); ++atom)
switch ((*atom)->getAtomicNum()) {
case 3:
case 11:
case 19:
case 37:
case 55:
case 87:
fp.setBit(35);
break;
case 4:
case 12:
case 20:
case 38:
case 56:
case 88:
fp.setBit(10);
break;
case 5:
case 13:
case 31:
case 49:
case 81:
fp.setBit(18);
break;
case 9:
fp.setBit(42);
fp.setBit(134);
break;
case 15:
fp.setBit(29);
break;
case 16:
fp.setBit(88);
break;
case 17:
fp.setBit(103);
fp.setBit(134);
break;
case 21:
case 22:
case 39:
case 40:
case 72:
fp.setBit(5);
break;
case 23:
case 24:
case 25:
case 41:
case 42:
case 43:
case 73:
case 74:
case 75:
fp.setBit(7);
break;
case 26:
case 27:
case 28:
case 44:
case 45:
case 46:
case 76:
case 77:
case 78:
fp.setBit(9);
break;
case 29:
case 30:
case 47:
case 48:
case 79:
case 80:
fp.setBit(12);
break;
case 32:
case 33:
case 34:
case 50:
case 51:
case 52:
case 82:
case 83:
case 84:
fp.setBit(3);
break;
case 35:
fp.setBit(46);
fp.setBit(134);
break;
case 53:
fp.setBit(27);
fp.setBit(134);
break;
case 57:
case 58:
case 59:
case 60:
case 61:
case 62:
case 63:
case 64:
case 65:
case 66:
case 67:
case 68:
case 69:
case 70:
case 71:
fp.setBit(6);
break;
case 89:
case 90:
case 91:
case 92:
case 93:
case 94:
case 95:
case 96:
case 97:
case 98:
case 99:
case 100:
case 101:
case 102:
case 103:
fp.setBit(4);
break;
case 104:
fp.setBit(2);
break;
}
if (RDKit::SubstructMatch(mol, *pats.bit_8, match, true)) fp.setBit(8);
if (RDKit::SubstructMatch(mol, *pats.bit_11, match, true)) fp.setBit(11);
if (RDKit::SubstructMatch(mol, *pats.bit_13, match, true)) fp.setBit(13);
if (RDKit::SubstructMatch(mol, *pats.bit_14, match, true)) fp.setBit(14);
if (RDKit::SubstructMatch(mol, *pats.bit_15, match, true)) fp.setBit(15);
if (RDKit::SubstructMatch(mol, *pats.bit_16, match, true)) fp.setBit(16);
if (RDKit::SubstructMatch(mol, *pats.bit_17, match, true)) fp.setBit(17);
if (RDKit::SubstructMatch(mol, *pats.bit_19, match, true)) fp.setBit(19);
if (RDKit::SubstructMatch(mol, *pats.bit_20, match, true)) fp.setBit(20);
if (RDKit::SubstructMatch(mol, *pats.bit_21, match, true)) fp.setBit(21);
if (RDKit::SubstructMatch(mol, *pats.bit_22, match, true)) fp.setBit(22);
if (RDKit::SubstructMatch(mol, *pats.bit_23, match, true)) fp.setBit(23);
if (RDKit::SubstructMatch(mol, *pats.bit_24, match, true)) fp.setBit(24);
if (RDKit::SubstructMatch(mol, *pats.bit_25, match, true)) fp.setBit(25);
if (RDKit::SubstructMatch(mol, *pats.bit_26, match, true)) fp.setBit(26);
if (RDKit::SubstructMatch(mol, *pats.bit_28, match, true)) fp.setBit(28);
if (RDKit::SubstructMatch(mol, *pats.bit_30, match, true)) fp.setBit(30);
if (RDKit::SubstructMatch(mol, *pats.bit_31, match, true)) fp.setBit(31);
if (RDKit::SubstructMatch(mol, *pats.bit_32, match, true)) fp.setBit(32);
if (RDKit::SubstructMatch(mol, *pats.bit_33, match, true)) fp.setBit(33);
if (RDKit::SubstructMatch(mol, *pats.bit_34, match, true)) fp.setBit(34);
if (RDKit::SubstructMatch(mol, *pats.bit_36, match, true)) fp.setBit(36);
if (RDKit::SubstructMatch(mol, *pats.bit_37, match, true)) fp.setBit(37);
if (RDKit::SubstructMatch(mol, *pats.bit_38, match, true)) fp.setBit(38);
if (RDKit::SubstructMatch(mol, *pats.bit_39, match, true)) fp.setBit(39);
if (RDKit::SubstructMatch(mol, *pats.bit_40, match, true)) fp.setBit(40);
if (RDKit::SubstructMatch(mol, *pats.bit_41, match, true)) fp.setBit(41);
if (RDKit::SubstructMatch(mol, *pats.bit_43, match, true)) fp.setBit(43);
if (RDKit::SubstructMatch(mol, *pats.bit_44, match, true)) fp.setBit(44);
if (RDKit::SubstructMatch(mol, *pats.bit_45, match, true)) fp.setBit(45);
if (RDKit::SubstructMatch(mol, *pats.bit_47, match, true)) fp.setBit(47);
if (RDKit::SubstructMatch(mol, *pats.bit_48, match, true)) fp.setBit(48);
if (RDKit::SubstructMatch(mol, *pats.bit_49, match, true)) fp.setBit(49);
if (RDKit::SubstructMatch(mol, *pats.bit_50, match, true)) fp.setBit(50);
if (RDKit::SubstructMatch(mol, *pats.bit_51, match, true)) fp.setBit(51);
if (RDKit::SubstructMatch(mol, *pats.bit_52, match, true)) fp.setBit(52);
if (RDKit::SubstructMatch(mol, *pats.bit_53, match, true)) fp.setBit(53);
if (RDKit::SubstructMatch(mol, *pats.bit_54, match, true)) fp.setBit(54);
if (RDKit::SubstructMatch(mol, *pats.bit_55, match, true)) fp.setBit(55);
if (RDKit::SubstructMatch(mol, *pats.bit_56, match, true)) fp.setBit(56);
if (RDKit::SubstructMatch(mol, *pats.bit_57, match, true)) fp.setBit(57);
if (RDKit::SubstructMatch(mol, *pats.bit_58, match, true)) fp.setBit(58);
if (RDKit::SubstructMatch(mol, *pats.bit_59, match, true)) fp.setBit(59);
if (RDKit::SubstructMatch(mol, *pats.bit_60, match, true)) fp.setBit(60);
if (RDKit::SubstructMatch(mol, *pats.bit_61, match, true)) fp.setBit(61);
if (RDKit::SubstructMatch(mol, *pats.bit_62, match, true)) fp.setBit(62);
if (RDKit::SubstructMatch(mol, *pats.bit_63, match, true)) fp.setBit(63);
if (RDKit::SubstructMatch(mol, *pats.bit_64, match, true)) fp.setBit(64);
if (RDKit::SubstructMatch(mol, *pats.bit_65, match, true)) fp.setBit(65);
if (RDKit::SubstructMatch(mol, *pats.bit_66, match, true)) fp.setBit(66);
if (RDKit::SubstructMatch(mol, *pats.bit_67, match, true)) fp.setBit(67);
if (RDKit::SubstructMatch(mol, *pats.bit_68, match, true)) fp.setBit(68);
if (RDKit::SubstructMatch(mol, *pats.bit_69, match, true)) fp.setBit(69);
if (RDKit::SubstructMatch(mol, *pats.bit_70, match, true)) fp.setBit(70);
if (RDKit::SubstructMatch(mol, *pats.bit_71, match, true)) fp.setBit(71);
if (RDKit::SubstructMatch(mol, *pats.bit_72, match, true)) fp.setBit(72);
if (RDKit::SubstructMatch(mol, *pats.bit_73, match, true)) fp.setBit(73);
if (RDKit::SubstructMatch(mol, *pats.bit_74, match, true)) fp.setBit(74);
if (RDKit::SubstructMatch(mol, *pats.bit_75, match, true)) fp.setBit(75);
if (RDKit::SubstructMatch(mol, *pats.bit_76, match, true)) fp.setBit(76);
if (RDKit::SubstructMatch(mol, *pats.bit_77, match, true)) fp.setBit(77);
if (RDKit::SubstructMatch(mol, *pats.bit_78, match, true)) fp.setBit(78);
if (RDKit::SubstructMatch(mol, *pats.bit_79, match, true)) fp.setBit(79);
if (RDKit::SubstructMatch(mol, *pats.bit_80, match, true)) fp.setBit(80);
if (RDKit::SubstructMatch(mol, *pats.bit_81, match, true)) fp.setBit(81);
if (RDKit::SubstructMatch(mol, *pats.bit_82, match, true)) fp.setBit(82);
if (RDKit::SubstructMatch(mol, *pats.bit_83, match, true)) fp.setBit(83);
if (RDKit::SubstructMatch(mol, *pats.bit_84, match, true)) fp.setBit(84);
if (RDKit::SubstructMatch(mol, *pats.bit_85, match, true)) fp.setBit(85);
if (RDKit::SubstructMatch(mol, *pats.bit_86, match, true)) fp.setBit(86);
if (RDKit::SubstructMatch(mol, *pats.bit_87, match, true)) fp.setBit(87);
if (RDKit::SubstructMatch(mol, *pats.bit_89, match, true)) fp.setBit(89);
if (RDKit::SubstructMatch(mol, *pats.bit_90, match, true)) fp.setBit(90);
if (RDKit::SubstructMatch(mol, *pats.bit_91, match, true)) fp.setBit(91);
if (RDKit::SubstructMatch(mol, *pats.bit_92, match, true)) fp.setBit(92);
if (RDKit::SubstructMatch(mol, *pats.bit_93, match, true)) fp.setBit(93);
if (RDKit::SubstructMatch(mol, *pats.bit_94, match, true)) fp.setBit(94);
if (RDKit::SubstructMatch(mol, *pats.bit_95, match, true)) fp.setBit(95);
if (RDKit::SubstructMatch(mol, *pats.bit_96, match, true)) fp.setBit(96);
if (RDKit::SubstructMatch(mol, *pats.bit_97, match, true)) fp.setBit(97);
if (RDKit::SubstructMatch(mol, *pats.bit_98, match, true)) fp.setBit(98);
if (RDKit::SubstructMatch(mol, *pats.bit_99, match, true)) fp.setBit(99);
if (RDKit::SubstructMatch(mol, *pats.bit_100, match, true)) fp.setBit(100);
if (RDKit::SubstructMatch(mol, *pats.bit_101, match, true)) fp.setBit(101);
if (RDKit::SubstructMatch(mol, *pats.bit_102, match, true)) fp.setBit(102);
if (RDKit::SubstructMatch(mol, *pats.bit_104, match, true)) fp.setBit(104);
if (RDKit::SubstructMatch(mol, *pats.bit_105, match, true)) fp.setBit(105);
if (RDKit::SubstructMatch(mol, *pats.bit_106, match, true)) fp.setBit(106);
if (RDKit::SubstructMatch(mol, *pats.bit_107, match, true)) fp.setBit(107);
if (RDKit::SubstructMatch(mol, *pats.bit_108, match, true)) fp.setBit(108);
if (RDKit::SubstructMatch(mol, *pats.bit_109, match, true)) fp.setBit(109);
if (RDKit::SubstructMatch(mol, *pats.bit_110, match, true)) fp.setBit(110);
if (RDKit::SubstructMatch(mol, *pats.bit_111, match, true)) fp.setBit(111);
if (RDKit::SubstructMatch(mol, *pats.bit_112, match, true)) fp.setBit(112);
if (RDKit::SubstructMatch(mol, *pats.bit_113, match, true)) fp.setBit(113);
if (RDKit::SubstructMatch(mol, *pats.bit_114, match, true)) fp.setBit(114);
if (RDKit::SubstructMatch(mol, *pats.bit_115, match, true)) fp.setBit(115);
if (RDKit::SubstructMatch(mol, *pats.bit_116, match, true)) fp.setBit(116);
if (RDKit::SubstructMatch(mol, *pats.bit_117, match, true)) fp.setBit(117);
if (RDKit::SubstructMatch(mol, *pats.bit_118, matches, true, true) > 1)
fp.setBit(118);
if (RDKit::SubstructMatch(mol, *pats.bit_119, match, true)) fp.setBit(119);
if (RDKit::SubstructMatch(mol, *pats.bit_120, matches, true, true) > 1)
fp.setBit(120);
if (RDKit::SubstructMatch(mol, *pats.bit_121, match, true)) fp.setBit(121);
if (RDKit::SubstructMatch(mol, *pats.bit_122, match, true)) fp.setBit(122);
if (RDKit::SubstructMatch(mol, *pats.bit_123, match, true)) fp.setBit(123);
count = RDKit::SubstructMatch(mol, *pats.bit_124, matches, true, true);
if (count > 0) fp.setBit(124);
if (count > 1) fp.setBit(130);
if (RDKit::SubstructMatch(mol, *pats.bit_126, match, true)) fp.setBit(126);
count = RDKit::SubstructMatch(mol, *pats.bit_127, matches, true, true);
if (count > 1) fp.setBit(127);
if (count > 0) fp.setBit(143);
if (RDKit::SubstructMatch(mol, *pats.bit_128, match, true)) fp.setBit(128);
if (RDKit::SubstructMatch(mol, *pats.bit_129, match, true)) fp.setBit(129);
if (RDKit::SubstructMatch(mol, *pats.bit_131, matches, true, true) > 1)
fp.setBit(131);
if (RDKit::SubstructMatch(mol, *pats.bit_132, match, true)) fp.setBit(132);
if (RDKit::SubstructMatch(mol, *pats.bit_133, match, true)) fp.setBit(133);
if (RDKit::SubstructMatch(mol, *pats.bit_135, match, true)) fp.setBit(135);
if (RDKit::SubstructMatch(mol, *pats.bit_136, matches, true, true) > 1)
fp.setBit(136);
if (RDKit::SubstructMatch(mol, *pats.bit_137, match, true)) fp.setBit(137);
count = RDKit::SubstructMatch(mol, *pats.bit_138, matches, true, true);
if (count > 1) fp.setBit(138);
if (count > 0) fp.setBit(153);
if (RDKit::SubstructMatch(mol, *pats.bit_139, match, true)) fp.setBit(139);
count = RDKit::SubstructMatch(mol, *pats.bit_140, matches, true, true);
if (count > 3) fp.setBit(140);
if (count > 2) fp.setBit(146);
if (count > 1) fp.setBit(159);
if (count > 0) fp.setBit(164);
if (RDKit::SubstructMatch(mol, *pats.bit_141, matches, true, true) > 2)
fp.setBit(141);
count = RDKit::SubstructMatch(mol, *pats.bit_142, matches, true, true);
if (count > 1) fp.setBit(142);
if (count > 0) fp.setBit(161);
if (RDKit::SubstructMatch(mol, *pats.bit_144, match, true)) fp.setBit(144);
count = RDKit::SubstructMatch(mol, *pats.bit_145, matches, true, true);
if (count > 1) fp.setBit(145);
if (count > 0) fp.setBit(163);
if (RDKit::SubstructMatch(mol, *pats.bit_147, match, true)) fp.setBit(147);
if (RDKit::SubstructMatch(mol, *pats.bit_148, match, true)) fp.setBit(148);
count = RDKit::SubstructMatch(mol, *pats.bit_149, matches, true, true);
if (count > 1) fp.setBit(149);
if (count > 0) fp.setBit(160);
if (RDKit::SubstructMatch(mol, *pats.bit_150, match, true)) fp.setBit(150);
if (RDKit::SubstructMatch(mol, *pats.bit_151, match, true)) fp.setBit(151);
if (RDKit::SubstructMatch(mol, *pats.bit_152, match, true)) fp.setBit(152);
if (RDKit::SubstructMatch(mol, *pats.bit_154, match, true)) fp.setBit(154);
if (RDKit::SubstructMatch(mol, *pats.bit_155, match, true)) fp.setBit(155);
if (RDKit::SubstructMatch(mol, *pats.bit_156, match, true)) fp.setBit(156);
if (RDKit::SubstructMatch(mol, *pats.bit_157, match, true)) fp.setBit(157);
if (RDKit::SubstructMatch(mol, *pats.bit_158, match, true)) fp.setBit(158);
if (RDKit::SubstructMatch(mol, *pats.bit_162, match, true)) fp.setBit(162);
if (RDKit::SubstructMatch(mol, *pats.bit_165, match, true)) fp.setBit(165);
/* BIT 125 */
RDKit::RingInfo *info = mol.getRingInfo();
unsigned int ringcount = info->numRings();
unsigned int nArom = 0;
for (unsigned int i = 0; i < ringcount; i++) {
bool isArom = true;
const std::vector<int> *ring = &info->bondRings()[i];
std::vector<int>::const_iterator iter;
for (iter = ring->begin(); iter != ring->end(); ++iter)
if (!mol.getBondWithIdx(*iter)->getIsAromatic()) {
isArom = false;
break;
}
if (isArom) {
if (nArom) {
fp.setBit(125);
break;
} else
nArom++;
}
}
/* BIT 166 */
std::vector<int> mapping;
if (RDKit::MolOps::getMolFrags(mol, mapping) > 1) fp.setBit(166);
}
} // end of local anonymous namespace
namespace RDKit {
namespace MACCSFingerprints {
ExplicitBitVect *getFingerprintAsBitVect(const ROMol &mol) {
auto *fp = new ExplicitBitVect(167);
GenerateFP(mol, *fp);
return fp;
}
}
}
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